王思怿, 范宾. TOPKAT和TEST软件在化学物毒性预测中的应用[J]. 职业卫生与应急救援, 2017, 35(1): 1-5, 72. DOI: 10.16369/j.oher.issn.1007-1326.2017.01.001
引用本文: 王思怿, 范宾. TOPKAT和TEST软件在化学物毒性预测中的应用[J]. 职业卫生与应急救援, 2017, 35(1): 1-5, 72. DOI: 10.16369/j.oher.issn.1007-1326.2017.01.001
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WANG Siyi, FAN Bin. Application of TOPKAT and TEST software in prediction of chemical toxicity[J]. Occupational Health and Emergency Rescue, 2017, 35(1): 1-5, 72. DOI: 10.16369/j.oher.issn.1007-1326.2017.01.001
Citation: WANG Siyi, FAN Bin. Application of TOPKAT and TEST software in prediction of chemical toxicity[J]. Occupational Health and Emergency Rescue, 2017, 35(1): 1-5, 72. DOI: 10.16369/j.oher.issn.1007-1326.2017.01.001
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TOPKAT和TEST软件在化学物毒性预测中的应用

Application of TOPKAT and TEST software in prediction of chemical toxicity

    摘要
  • 摘要:
    目的 归纳TOPKAT、TEST两款毒性预测软件对有毒化学物健康和生态毒性的可预测性和适用范围, 探讨高效、简便、快速的毒物检测实用方法。
    方法 采用简化分子线性输入规范(SMILES), 结合两款毒性预测软件对化学物的毒理学进行预测, 并将预测结果与欧洲化学品管理署公布的毒理学数据进行对比, 总结两款软件的优缺点。
    结果 TOPKAT和TEST软件能预测大多数的常见化学物毒性, TEST软件的化学物预测覆盖率高于TOPKAT软件, 能预测多取代苯环类、杂环类和大分子化学物, 而TOPKAT无法预测吡啶类、部分苯酚类和苯胺类化学物的毒性。两款毒性预测软件在预测化学物是否具有毒性方面的正确率均在85%左右。TOPKAT软件对于农药类化学物的毒性预测正确率高于TEST软件, TOPKAT预测值与文献值的线性决定系数R2为0.852(健康毒性)(P < 0.01)、0.826(生态毒性)(P < 0.01)。而TEST软件对于苯系化学物的毒性预测结果略优于TOPKAT软件, TEST预测值与文献值的线性决定系数R2为0.932(P < 0.01)(健康毒性)、0.787(生态毒性)(P < 0.01)。对于酯类和醇类化学物, TOPKAT和TEST软件都显示出良好的预测能力, 预测值与文献值的线性决定系数R2为0.854~0.986(健康毒性)(P < 0.01)、0.821~0.981(生态毒性)(P < 0.01)。
    结论 TOPKAT、TEST软件能高效、正确地预测大部分化学物的健康和生态毒性, 可为新化学物的健康和生态毒性评价提供依据, 为药物的早期开发提供决策支持。

     

    Abstract:
    Objective The predictability and applied range of TOPKAT and TEST software in the prediction of health and ecological toxicity of compounds were discussed, in order to easily, effectively and accurately use these softwares in the practice.
    Methods The simplified molecular input line entry specification(SMILES)method, combined with 2 toxicity prediction software (TOPKAT and TEST) was employed to achieve the toxicity prediction of compounds. The predicted toxicity of selected chemicals was compared with the toxicity data published by European Chemicals Agency and the advantage and disadvantage of 2 softwares were present.
    Results Both TOPKAT and TEST softwares could predict the healthy and ecological toxicity of most common compounds. It seemed the TEST software is prior to the TOPKAT software. TEST software could be used in the prediction of the toxicity of multi-substituted benzenes, heterocycles, and macromolecules, whiles TOPKAT software couldn't be used to predict the toxicity of pyridines, some phenols, and anilines. The accuracy of chemical toxicity classification based on predicted toxicity with these two softwares was approximately 85%. The TOPKAT software was prior to the TEST software in the prediction of toxicity of pesticides; the linear decision coefficient (R2) between predicted value of pesticides with TOPKAT software and the reported data was 0.852(health toxicity)(P < 0.01)and 0.826(ecological toxicity)(P < 0.01). The TEST software was prior to TOPKAT software in the prediction of toxicity of benzenes compounds; the linear decision coefficient (R2) between predicted value of benzenes with TEST software and the reported data was 0.932(health toxicity)(P < 0.01)and 0.787(ecological toxicity)(P < 0.01). Both TOPKAT and TEST softwares showed good predictability for the toxicity of esters and alcohols; the linear decision coefficients (R2) between predicted value of esters and alcohols and reported data were 0.854-0.986(health toxicity)(P < 0.01)and 0.821-0.981(ecological toxicity)(P < 0.01).
    Conclusion Both TOPKAT and TEST are good at predicting healthy and ecological toxicity of most compounds effectively and accurately, which can provide the basis of toxicity assessment of new compounds and decision of drug development at early stage.

     

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